Information card for entry 2221277

Structure parameters

• Chemical name: (<i>Z</i>)-Ethyl 3-[bis(4-chloro-3-ethyl-1-methyl-1<i>H</i>-pyrazol-5- ylcarbonyl)amino]-3-(4-chlorophenyl)-2-cyanopropanoate
• Formula: C26 H25 Cl3 N6 O4
• Calculated formula: C26 H25 Cl3 N6 O4
• SMILES: CCOC(=O)/C(=C(\N(C(=O)c1n(C)nc(c1Cl)CC)C(=O)c1n(C)nc(c1Cl)CC)c1ccc(cc1)Cl)C#N
• Title of publication: (<i>Z</i>)-Ethyl 3-[bis(4-chloro-3-ethyl-1-methyl-1<i>H</i>-pyrazol-5-ylcarbonyl)amino]-3-(4-chlorophenyl)-2-cyanopropanoate
• Authors of publication: Zhang, Dehua; Zhang, Xiaoyan; Guo, Lijuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o887
• a: 10.7277 ± 0.0003 Å
• b: 16.1476 ± 0.0005 Å
• c: 17.3109 ± 0.0005 Å
• α: 90°
• β: 107.671 ± 0.002°
• γ: 90°
• Cell volume: 2857.22 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes